2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine

C18H21N5OS — CID 4718140

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCn1nnnc1SCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21N5OS/c1-23-18(20-21-22-23)25-12-11-19-13-15-7-9-17(10-8-15)24-14-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3
InChIKeyLPRKOYNSWBKAJS-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.67
Rot. Bonds9

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine

2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine (PubChem CID 4718140) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
PubChem CID4718140
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCn1nnnc1SCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21N5OS/c1-23-18(20-21-22-23)25-12-11-19-13-15-7-9-17(10-8-15)24-14-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3
InChIKeyLPRKOYNSWBKAJS-UHFFFAOYSA-N
XLogP2.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727592
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
N-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735
N-{2-[(2-chlorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2982602
N-(3-methoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2984676
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4273859
N-{4-[(2-chlorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718156
N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718325
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4719573
N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 6471297
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485982

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine (CID 4718140) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine is Cn1nnnc1SCCNCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
The InChIKey is LPRKOYNSWBKAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-23-18(20-21-22-23)25-12-11-19-13-15-7-9-17(10-8-15)24-14-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine has a molecular weight of 355.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 4718140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).